(3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

C20H34O4 — CID 10759472

IUPAC(3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CO)CC[C@@H]21
InChIInChI=1S/C20H34O4/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,21,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1
InChIKeyKJWQGIIGURZVRO-RUOLKGTKSA-N
MW338.49 g/mol
LogP3.09
Rot. Bonds2

About (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

(3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (PubChem CID 10759472) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.

Molecular Properties

Compound Name(3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID10759472
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CO)CC[C@@H]21
InChIInChI=1S/C20H34O4/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,21,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1
InChIKeyKJWQGIIGURZVRO-RUOLKGTKSA-N
XLogP3.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The IUPAC name of (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (CID 10759472) is (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.
What is the SMILES notation for (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The canonical SMILES for (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CO)CC[C@@H]21.
What is the InChIKey of (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The InChIKey is KJWQGIIGURZVRO-RUOLKGTKSA-N. The full InChI is InChI=1S/C20H34O4/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,21,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1.
What are the key properties of (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
(3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one has a molecular weight of 338.49 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6aS,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is sourced from PubChem (CID 10759472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).