(3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one

C20H34O5 — CID 162675023

IUPAC(3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
SMILESC[C@H]1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(=O)OC[C@H]1O
InChIInChI=1S/C20H34O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,19-,20-/m0/s1
InChIKeyLNWUDQLCSLNXLR-WQXQQDJYSA-N
MW354.49 g/mol
LogP2.12
Rot. Bonds4

About (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one

(3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one (PubChem CID 162675023) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
PubChem CID162675023
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
SMILESC[C@H]1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(=O)OC[C@H]1O
InChIInChI=1S/C20H34O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,19-,20-/m0/s1
InChIKeyLNWUDQLCSLNXLR-WQXQQDJYSA-N
XLogP2.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
The IUPAC name of (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one (CID 162675023) is (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one.
What is the SMILES notation for (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
The canonical SMILES for (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one is C[C@H]1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(=O)OC[C@H]1O.
What is the InChIKey of (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
The InChIKey is LNWUDQLCSLNXLR-WQXQQDJYSA-N. The full InChI is InChI=1S/C20H34O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,19-,20-/m0/s1.
What are the key properties of (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
(3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one has a molecular weight of 354.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 162675023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).