1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol

C30H34O2 — CID 122213421

IUPAC1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol
SMILESCC1(C)[C@H]2CC=C(C(O)C#Cc3ccc(C#CC(O)C4=CC[C@H]5C[C@@H]4C5(C)C)cc3)[C@@H]1C2
InChIInChI=1S/C30H34O2/c1-29(2)21-11-13-23(25(29)17-21)27(31)15-9-19-5-7-20(8-6-19)10-16-28(32)24-14-12-22-18-26(24)30(22,3)4/h5-8,13-14,21-22,25-28,31-32H,11-12,17-18H2,1-4H3/t21-,22-,25-,26-,27?,28?/m0/s1
InChIKeyFMAFOHDBOWEKSP-UIIBGTFSSA-N
MW426.60 g/mol
LogP5.10
Rot. Bonds2

About 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol

1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol (PubChem CID 122213421) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol
PubChem CID122213421
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol
SMILESCC1(C)[C@H]2CC=C(C(O)C#Cc3ccc(C#CC(O)C4=CC[C@H]5C[C@@H]4C5(C)C)cc3)[C@@H]1C2
InChIInChI=1S/C30H34O2/c1-29(2)21-11-13-23(25(29)17-21)27(31)15-9-19-5-7-20(8-6-19)10-16-28(32)24-14-12-22-18-26(24)30(22,3)4/h5-8,13-14,21-22,25-28,31-32H,11-12,17-18H2,1-4H3/t21-,22-,25-,26-,27?,28?/m0/s1
InChIKeyFMAFOHDBOWEKSP-UIIBGTFSSA-N
XLogP5.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol (CID 122213421) is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol is CC1(C)[C@H]2CC=C(C(O)C#Cc3ccc(C#CC(O)C4=CC[C@H]5C[C@@H]4C5(C)C)cc3)[C@@H]1C2.
What is the InChIKey of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol?
The InChIKey is FMAFOHDBOWEKSP-UIIBGTFSSA-N. The full InChI is InChI=1S/C30H34O2/c1-29(2)21-11-13-23(25(29)17-21)27(31)15-9-19-5-7-20(8-6-19)10-16-28(32)24-14-12-22-18-26(24)30(22,3)4/h5-8,13-14,21-22,25-28,31-32H,11-12,17-18H2,1-4H3/t21-,22-,25-,26-,27?,28?/m0/s1.
What are the key properties of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol?
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol has a molecular weight of 426.60 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-[4-[3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxyprop-1-ynyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 122213421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).