(2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol

C25H40O5 — CID 101218486

IUPAC(2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
SMILESC=C1CC[C@@H](C(CCC=C(C)C)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C=C(C)CC[C@H]12
InChIInChI=1S/C25H40O5/c1-15(2)6-5-7-18(13-29-25-24(28)23(27)22(26)14-30-25)20-11-9-17(4)19-10-8-16(3)12-21(19)20/h6,12,18-28H,4-5,7-11,13-14H2,1-3H3/t18?,19-,20+,21-,22-,23+,24-,25-/m1/s1
InChIKeyYSKUIUKSUFDDDK-VFFCNTEFSA-N
MW420.59 g/mol
LogP3.74
Rot. Bonds7

About (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol (PubChem CID 101218486) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
PubChem CID101218486
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
SMILESC=C1CC[C@@H](C(CCC=C(C)C)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C=C(C)CC[C@H]12
InChIInChI=1S/C25H40O5/c1-15(2)6-5-7-18(13-29-25-24(28)23(27)22(26)14-30-25)20-11-9-17(4)19-10-8-16(3)12-21(19)20/h6,12,18-28H,4-5,7-11,13-14H2,1-3H3/t18?,19-,20+,21-,22-,23+,24-,25-/m1/s1
InChIKeyYSKUIUKSUFDDDK-VFFCNTEFSA-N
XLogP3.74
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propan-1-ol
CID 162909825
(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol
CID 90087897
(2R,3S,5S)-2-ethoxyoxane-3,4,5-triol
CID 163545288
2-ethoxyoxane-3,4,5-triol
CID 22495206
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
[(1R)-3-methylcyclohex-2-en-1-yl] (3R)-3,7-dimethyloct-6-enoate
CID 10849244
(1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 23426652
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
(1S,2R,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 163193673
(1S,2S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 162908885

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol (CID 101218486) is (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol is C=C1CC[C@@H](C(CCC=C(C)C)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C=C(C)CC[C@H]12.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
The InChIKey is YSKUIUKSUFDDDK-VFFCNTEFSA-N. The full InChI is InChI=1S/C25H40O5/c1-15(2)6-5-7-18(13-29-25-24(28)23(27)22(26)14-30-25)20-11-9-17(4)19-10-8-16(3)12-21(19)20/h6,12,18-28H,4-5,7-11,13-14H2,1-3H3/t18?,19-,20+,21-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol has a molecular weight of 420.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101218486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).