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

C20H32O3 — CID 102532601

IUPAC(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-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]3CO3)CC[C@H]21
InChIInChI=1S/C20H32O3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5,23-19)16-12-22-16/h13-14,16H,6-12H2,1-5H3/t13-,14-,16+,18-,19+,20-/m1/s1
InChIKeyNQXNNCAQMVIHBL-QRUIDMHPSA-N
MW320.47 g/mol
LogP4.13
Rot. Bonds1

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

(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (PubChem CID 102532601) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.

Molecular Properties

Compound Name(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID102532601
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-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]3CO3)CC[C@H]21
InChIInChI=1S/C20H32O3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5,23-19)16-12-22-16/h13-14,16H,6-12H2,1-5H3/t13-,14-,16+,18-,19+,20-/m1/s1
InChIKeyNQXNNCAQMVIHBL-QRUIDMHPSA-N
XLogP4.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-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,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The IUPAC name of (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (CID 102532601) is (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.
What is the SMILES notation for (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The canonical SMILES for (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-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]3CO3)CC[C@H]21.
What is the InChIKey of (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The InChIKey is NQXNNCAQMVIHBL-QRUIDMHPSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5,23-19)16-12-22-16/h13-14,16H,6-12H2,1-5H3/t13-,14-,16+,18-,19+,20-/m1/s1.
What are the key properties of (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one has a molecular weight of 320.47 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is sourced from PubChem (CID 102532601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).