(3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol

C30H52O2 — CID 11464964

IUPAC(3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC[C@H]1O
InChIInChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-20-30(8)26(31)16-15-25-28(6)19-11-18-27(4,5)24(28)17-21-29(25,7)32-30/h12,14,24-26,31H,9-11,13,15-21H2,1-8H3/b23-14+/t24-,25+,26+,28-,29+,30+/m0/s1
InChIKeyZMDKPBUKEFTRHL-NXTQFOGZSA-N
MW444.74 g/mol
LogP8.39
Rot. Bonds6

About (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol

(3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol (PubChem CID 11464964) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol.

Molecular Properties

Compound Name(3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol
PubChem CID11464964
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC[C@H]1O
InChIInChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-20-30(8)26(31)16-15-25-28(6)19-11-18-27(4,5)24(28)17-21-29(25,7)32-30/h12,14,24-26,31H,9-11,13,15-21H2,1-8H3/b23-14+/t24-,25+,26+,28-,29+,30+/m0/s1
InChIKeyZMDKPBUKEFTRHL-NXTQFOGZSA-N
XLogP8.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol?
The IUPAC name of (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol (CID 11464964) is (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol.
What is the SMILES notation for (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol?
The canonical SMILES for (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol is CC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC[C@H]1O.
What is the InChIKey of (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol?
The InChIKey is ZMDKPBUKEFTRHL-NXTQFOGZSA-N. The full InChI is InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-20-30(8)26(31)16-15-25-28(6)19-11-18-27(4,5)24(28)17-21-29(25,7)32-30/h12,14,24-26,31H,9-11,13,15-21H2,1-8H3/b23-14+/t24-,25+,26+,28-,29+,30+/m0/s1.
What are the key properties of (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol?
(3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol has a molecular weight of 444.74 g/mol, XLogP of 8.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol is sourced from PubChem (CID 11464964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).