(1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene

C22H30O — CID 139255463

IUPAC(1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene
SMILESCC1(C)C=C2[C@@H](C1)C[C@]1(C)[C@H](OCc3ccccc3)CC[C@]21C
InChIInChI=1S/C22H30O/c1-20(2)12-17-13-22(4)19(10-11-21(22,3)18(17)14-20)23-15-16-8-6-5-7-9-16/h5-9,14,17,19H,10-13,15H2,1-4H3/t17-,19+,21+,22+/m0/s1
InChIKeyJRRQMQZYDWVLPZ-RGMHLJPOSA-N
MW310.48 g/mol
LogP5.75
Rot. Bonds3

About (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene

(1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene (PubChem CID 139255463) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene.

Molecular Properties

Compound Name(1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene
PubChem CID139255463
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene
SMILESCC1(C)C=C2[C@@H](C1)C[C@]1(C)[C@H](OCc3ccccc3)CC[C@]21C
InChIInChI=1S/C22H30O/c1-20(2)12-17-13-22(4)19(10-11-21(22,3)18(17)14-20)23-15-16-8-6-5-7-9-16/h5-9,14,17,19H,10-13,15H2,1-4H3/t17-,19+,21+,22+/m0/s1
InChIKeyJRRQMQZYDWVLPZ-RGMHLJPOSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene?
The IUPAC name of (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene (CID 139255463) is (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene.
What is the SMILES notation for (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene?
The canonical SMILES for (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene is CC1(C)C=C2[C@@H](C1)C[C@]1(C)[C@H](OCc3ccccc3)CC[C@]21C.
What is the InChIKey of (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene?
The InChIKey is JRRQMQZYDWVLPZ-RGMHLJPOSA-N. The full InChI is InChI=1S/C22H30O/c1-20(2)12-17-13-22(4)19(10-11-21(22,3)18(17)14-20)23-15-16-8-6-5-7-9-16/h5-9,14,17,19H,10-13,15H2,1-4H3/t17-,19+,21+,22+/m0/s1.
What are the key properties of (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene?
(1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene has a molecular weight of 310.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene is sourced from PubChem (CID 139255463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).