(3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one

C20H30O2 — CID 23425770

IUPAC(3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one
SMILESCC1=CC=C[C@]2(C)C(=O)C[C@H]3[C@@](C)(CC[C@]3(O)C(C)C)C[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)20(22)10-9-18(4)12-15-14(3)7-6-8-19(15,5)17(21)11-16(18)20/h6-8,13,15-16,22H,9-12H2,1-5H3/t15-,16+,18+,19+,20+/m1/s1
InChIKeyDPCRJMSIFGEPEE-JVJLKXRTSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one

(3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one (PubChem CID 23425770) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one.

Molecular Properties

Compound Name(3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one
PubChem CID23425770
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one
SMILESCC1=CC=C[C@]2(C)C(=O)C[C@H]3[C@@](C)(CC[C@]3(O)C(C)C)C[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)20(22)10-9-18(4)12-15-14(3)7-6-8-19(15,5)17(21)11-16(18)20/h6-8,13,15-16,22H,9-12H2,1-5H3/t15-,16+,18+,19+,20+/m1/s1
InChIKeyDPCRJMSIFGEPEE-JVJLKXRTSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one?
The IUPAC name of (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one (CID 23425770) is (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one.
What is the SMILES notation for (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one?
The canonical SMILES for (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one is CC1=CC=C[C@]2(C)C(=O)C[C@H]3[C@@](C)(CC[C@]3(O)C(C)C)C[C@H]12.
What is the InChIKey of (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one?
The InChIKey is DPCRJMSIFGEPEE-JVJLKXRTSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)20(22)10-9-18(4)12-15-14(3)7-6-8-19(15,5)17(21)11-16(18)20/h6-8,13,15-16,22H,9-12H2,1-5H3/t15-,16+,18+,19+,20+/m1/s1.
What are the key properties of (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one?
(3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9aR,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one is sourced from PubChem (CID 23425770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).