(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one

C14H22O2 — CID 10489226

IUPAC(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)/C(=C/O)C(=O)CC[C@@H]12
InChIInChI=1S/C14H22O2/c1-13(2)7-4-8-14(3)10(9-15)11(16)5-6-12(13)14/h9,12,15H,4-8H2,1-3H3/b10-9+/t12-,14+/m0/s1
InChIKeySYMFXYDWORSDKZ-JMRXXTBOSA-N
MW222.33 g/mol
LogP3.62
Rot. Bonds

About (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one

(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one (PubChem CID 10489226) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
PubChem CID10489226
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)/C(=C/O)C(=O)CC[C@@H]12
InChIInChI=1S/C14H22O2/c1-13(2)7-4-8-14(3)10(9-15)11(16)5-6-12(13)14/h9,12,15H,4-8H2,1-3H3/b10-9+/t12-,14+/m0/s1
InChIKeySYMFXYDWORSDKZ-JMRXXTBOSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one (CID 10489226) is (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one is CC1(C)CCC[C@]2(C)/C(=C/O)C(=O)CC[C@@H]12.
What is the InChIKey of (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is SYMFXYDWORSDKZ-JMRXXTBOSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2)7-4-8-14(3)10(9-15)11(16)5-6-12(13)14/h9,12,15H,4-8H2,1-3H3/b10-9+/t12-,14+/m0/s1.
What are the key properties of (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 10489226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).