(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde

C15H22O3 — CID 42608173

IUPAC(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde
SMILESCC1(C)C[C@H]2C=C(C=O)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,8-9,11-12,17-18H,5-7H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
InChIKeyMCWLAYGPZHYFKK-IUBWNAFWSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds1

About (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde

(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde (PubChem CID 42608173) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde.

Molecular Properties

Compound Name(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde
PubChem CID42608173
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde
SMILESCC1(C)C[C@H]2C=C(C=O)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,8-9,11-12,17-18H,5-7H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
InChIKeyMCWLAYGPZHYFKK-IUBWNAFWSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde?
The IUPAC name of (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde (CID 42608173) is (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde.
What is the SMILES notation for (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde?
The canonical SMILES for (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde is CC1(C)C[C@H]2C=C(C=O)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde?
The InChIKey is MCWLAYGPZHYFKK-IUBWNAFWSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,8-9,11-12,17-18H,5-7H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1.
What are the key properties of (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde?
(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde is sourced from PubChem (CID 42608173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).