(1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one

C35H62O5Si — CID 11767115

About (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one

(1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one (PubChem CID 11767115) has the molecular formula C35H62O5Si and a molecular weight of 590.96 g/mol. Its IUPAC name is (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one.

Molecular Properties

• Compound Name: (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one
• PubChem CID: 11767115
• Molecular Formula: C35H62O5Si
• Molecular Weight: 590.96 g/mol
• Exact Mass: 590.44
• IUPAC Name: (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one
• SMILES: CC(C)C1(CC[C@@H](C)[C@H]2CC(=O)O[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
• InChI: InChI=1S/C35H62O5Si/c1-23(2)35(37-19-20-38-35)18-13-24(3)29-22-30(36)39-31-27-12-11-25-21-26(40-41(9,10)32(4,5)6)14-16-33(25,7)28(27)15-17-34(29,31)8/h23-29,31H,11-22H2,1-10H3/t24-,25+,26+,27-,28+,29-,31+,33+,34-/m1/s1
• InChIKey: FUHDBJXHMZPDQI-VIKWEAJWSA-N
• XLogP: 8.76
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.96
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one?

The IUPAC name of (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one (CID 11767115) is (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one.

What is the SMILES notation for (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one?

The canonical SMILES for (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one is CC(C)C1(CC[C@@H](C)[C@H]2CC(=O)O[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1.

What is the InChIKey of (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one?

The InChIKey is FUHDBJXHMZPDQI-VIKWEAJWSA-N. The full InChI is InChI=1S/C35H62O5Si/c1-23(2)35(37-19-20-38-35)18-13-24(3)29-22-30(36)39-31-27-12-11-25-21-26(40-41(9,10)32(4,5)6)14-16-33(25,7)28(27)15-17-34(29,31)8/h23-29,31H,11-22H2,1-10H3/t24-,25+,26+,27-,28+,29-,31+,33+,34-/m1/s1.

What are the key properties of (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one?

(1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one has a molecular weight of 590.96 g/mol, XLogP of 8.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aS,4bR,6aS,8S,10aS,10bS,12aR)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-1-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-1,2,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[1,2-h]chromen-3-one is sourced from PubChem (CID 11767115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).