(3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one

C20H34O7 — CID 162865903

IUPAC(3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CCOC3=O)[C@](O)(CO)[C@@H](O)C[C@@H]12
InChIInChI=1S/C20H34O7/c1-18(2)13-9-16(24)20(26,10-21)14(19(13,3)6-4-15(18)23)8-12(22)11-5-7-27-17(11)25/h11-16,21-24,26H,4-10H2,1-3H3/t11-,12+,13+,14-,15+,16+,19+,20-/m1/s1
InChIKeyUGNCJOONGJJUTN-DKGBEWMESA-N
MW386.49 g/mol
LogP0.21
Rot. Bonds4

About (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one

(3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one (PubChem CID 162865903) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one
PubChem CID162865903
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CCOC3=O)[C@](O)(CO)[C@@H](O)C[C@@H]12
InChIInChI=1S/C20H34O7/c1-18(2)13-9-16(24)20(26,10-21)14(19(13,3)6-4-15(18)23)8-12(22)11-5-7-27-17(11)25/h11-16,21-24,26H,4-10H2,1-3H3/t11-,12+,13+,14-,15+,16+,19+,20-/m1/s1
InChIKeyUGNCJOONGJJUTN-DKGBEWMESA-N
XLogP0.21
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one with MolForge

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Related Compounds

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-Decahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
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(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a,8-trihydroxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
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[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-3-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164609570
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-3,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164612305
[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164617243
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,7-tetraacetyloxy-12-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164619545
NCGC00347826-02_C22H34O6_2-Hydroxy-2'',5'',5'',8a''-tetramethyl-5-oxododecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-4''-yl acetate
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(1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one (CID 162865903) is (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one is CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CCOC3=O)[C@](O)(CO)[C@@H](O)C[C@@H]12.
What is the InChIKey of (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one?
The InChIKey is UGNCJOONGJJUTN-DKGBEWMESA-N. The full InChI is InChI=1S/C20H34O7/c1-18(2)13-9-16(24)20(26,10-21)14(19(13,3)6-4-15(18)23)8-12(22)11-5-7-27-17(11)25/h11-16,21-24,26H,4-10H2,1-3H3/t11-,12+,13+,14-,15+,16+,19+,20-/m1/s1.
What are the key properties of (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one?
(3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one has a molecular weight of 386.49 g/mol, XLogP of 0.21, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one is sourced from PubChem (CID 162865903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).