(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate

C22H32O2 — CID 625418

IUPAC(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)C)CCC1C(C)(C)CCCC21C
InChIInChI=1S/C22H32O2/c1-14(2)17-12-16-8-9-20-21(4,5)10-7-11-22(20,6)18(16)13-19(17)24-15(3)23/h12-14,20H,7-11H2,1-6H3
InChIKeyAZEPENWNEVUZPW-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.77
Rot. Bonds2

About (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate

(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate (PubChem CID 625418) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate.

Molecular Properties

Compound Name(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate
PubChem CID625418
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)C)CCC1C(C)(C)CCCC21C
InChIInChI=1S/C22H32O2/c1-14(2)17-12-16-8-9-20-21(4,5)10-7-11-22(20,6)18(16)13-19(17)24-15(3)23/h12-14,20H,7-11H2,1-6H3
InChIKeyAZEPENWNEVUZPW-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate?
The IUPAC name of (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate (CID 625418) is (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate.
What is the SMILES notation for (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate?
The canonical SMILES for (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate is CC(=O)Oc1cc2c(cc1C(C)C)CCC1C(C)(C)CCCC21C.
What is the InChIKey of (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate?
The InChIKey is AZEPENWNEVUZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-14(2)17-12-16-8-9-20-21(4,5)10-7-11-22(20,6)18(16)13-19(17)24-15(3)23/h12-14,20H,7-11H2,1-6H3.
What are the key properties of (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate?
(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate has a molecular weight of 328.50 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate is sourced from PubChem (CID 625418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).