(1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol

C19H32O — CID 89234270

IUPAC(1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol
SMILESC=C1C[C@]2(C)C(CC[C@H]1O)C1(C)CCCC(C)C1[C@@H]2C
InChIInChI=1S/C19H32O/c1-12-7-6-10-18(4)16-9-8-15(20)13(2)11-19(16,5)14(3)17(12)18/h12,14-17,20H,2,6-11H2,1,3-5H3/t12?,14-,15+,16?,17?,18?,19-/m0/s1
InChIKeyTVQXRTPATLVKIO-WHYURBOVSA-N
MW276.46 g/mol
LogP4.80
Rot. Bonds

About (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol

(1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol (PubChem CID 89234270) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol.

Molecular Properties

Compound Name(1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol
PubChem CID89234270
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol
SMILESC=C1C[C@]2(C)C(CC[C@H]1O)C1(C)CCCC(C)C1[C@@H]2C
InChIInChI=1S/C19H32O/c1-12-7-6-10-18(4)16-9-8-15(20)13(2)11-19(16,5)14(3)17(12)18/h12,14-17,20H,2,6-11H2,1,3-5H3/t12?,14-,15+,16?,17?,18?,19-/m0/s1
InChIKeyTVQXRTPATLVKIO-WHYURBOVSA-N
XLogP4.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol?
The IUPAC name of (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol (CID 89234270) is (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol.
What is the SMILES notation for (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol?
The canonical SMILES for (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol is C=C1C[C@]2(C)C(CC[C@H]1O)C1(C)CCCC(C)C1[C@@H]2C.
What is the InChIKey of (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol?
The InChIKey is TVQXRTPATLVKIO-WHYURBOVSA-N. The full InChI is InChI=1S/C19H32O/c1-12-7-6-10-18(4)16-9-8-15(20)13(2)11-19(16,5)14(3)17(12)18/h12,14-17,20H,2,6-11H2,1,3-5H3/t12?,14-,15+,16?,17?,18?,19-/m0/s1.
What are the key properties of (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol?
(1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol has a molecular weight of 276.46 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,9aS,10S)-1,4a,9a,10-tetramethyl-8-methylidene-2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-benzo[a]azulen-7-ol is sourced from PubChem (CID 89234270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).