9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C32H39NO2 — CID 155575435

IUPAC9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESC=C1Oc2cc(CCCCC)c(-c3ccc(C(=C/CC)/C=N/C)cc3)c(O)c2C2C=C(C)CCC12
InChIInChI=1S/C32H39NO2/c1-6-8-9-11-25-19-29-31(28-18-21(3)12-17-27(28)22(4)35-29)32(34)30(25)24-15-13-23(14-16-24)26(10-7-2)20-33-5/h10,13-16,18-20,27-28,34H,4,6-9,11-12,17H2,1-3,5H3/b26-10+,33-20+
InChIKeyWFJHJBSPHBNQBZ-BOGAPNNGSA-N
MW469.67 g/mol
LogP8.63
Rot. Bonds8

About 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 155575435) has the molecular formula C32H39NO2 and a molecular weight of 469.67 g/mol. Its IUPAC name is 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID155575435
Molecular FormulaC32H39NO2
Molecular Weight469.67 g/mol
Exact Mass469.30
IUPAC Name9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESC=C1Oc2cc(CCCCC)c(-c3ccc(C(=C/CC)/C=N/C)cc3)c(O)c2C2C=C(C)CCC12
InChIInChI=1S/C32H39NO2/c1-6-8-9-11-25-19-29-31(28-18-21(3)12-17-27(28)22(4)35-29)32(34)30(25)24-15-13-23(14-16-24)26(10-7-2)20-33-5/h10,13-16,18-20,27-28,34H,4,6-9,11-12,17H2,1-3,5H3/b26-10+,33-20+
InChIKeyWFJHJBSPHBNQBZ-BOGAPNNGSA-N
XLogP8.63
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 155575435) is 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is C=C1Oc2cc(CCCCC)c(-c3ccc(C(=C/CC)/C=N/C)cc3)c(O)c2C2C=C(C)CCC12.
What is the InChIKey of 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is WFJHJBSPHBNQBZ-BOGAPNNGSA-N. The full InChI is InChI=1S/C32H39NO2/c1-6-8-9-11-25-19-29-31(28-18-21(3)12-17-27(28)22(4)35-29)32(34)30(25)24-15-13-23(14-16-24)26(10-7-2)20-33-5/h10,13-16,18-20,27-28,34H,4,6-9,11-12,17H2,1-3,5H3/b26-10+,33-20+.
What are the key properties of 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 469.67 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-methylidene-2-[4-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 155575435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).