[(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate

C28H44O7 — CID 163045778

IUPAC[(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H]2CO[C@H]([C@H](C)CCC[C@@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@@H]34)O[C@H](O2)[C@@H]1O
InChIInChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16-,18-,20-,21+,22-,23-,24+,25-,26+,27+,28+/m1/s1
InChIKeyRRGFNINTSUEEEO-IKUAJVMBSA-N
MW492.65 g/mol
LogP4.12
Rot. Bonds7

About [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate

[(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate (PubChem CID 163045778) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate
PubChem CID163045778
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name[(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H]2CO[C@H]([C@H](C)CCC[C@@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@@H]34)O[C@H](O2)[C@@H]1O
InChIInChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16-,18-,20-,21+,22-,23-,24+,25-,26+,27+,28+/m1/s1
InChIKeyRRGFNINTSUEEEO-IKUAJVMBSA-N
XLogP4.12
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate with MolForge

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Related Compounds

(1R,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
CID 96843146
(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
CID 169444458
2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
CID 162888751
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (Z)-3-(3-methyl-1,2-dihydroimidazol-5-yl)prop-2-enoate
CID 11802469
(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid
CID 139585780
[(1R,2R,6R,7R,8R,9R,10S,12Z)-9-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102259893
[(1S,2S,4R,8R,9S,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10-dien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 173498954
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 6918335
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 10996042
[(2S,4R,8R,9R)-11-[[(2R,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 163190704

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
The IUPAC name of [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate (CID 163045778) is [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate.
What is the SMILES notation for [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
The canonical SMILES for [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@H]2CO[C@H]([C@H](C)CCC[C@@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@@H]34)O[C@H](O2)[C@@H]1O.
What is the InChIKey of [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
The InChIKey is RRGFNINTSUEEEO-IKUAJVMBSA-N. The full InChI is InChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16-,18-,20-,21+,22-,23-,24+,25-,26+,27+,28+/m1/s1.
What are the key properties of [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
[(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate has a molecular weight of 492.65 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,6R,7S,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate is sourced from PubChem (CID 163045778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).