(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one

C20H32O2 — CID 162988254

IUPAC(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one
SMILESC=C(C)[C@@H]1/C=C(/C(C)C)CCC(=C)[C@H](O)CC[C@@H](C)CC1=O
InChIInChI=1S/C20H32O2/c1-13(2)17-9-8-16(6)19(21)10-7-15(5)11-20(22)18(12-17)14(3)4/h12-13,15,18-19,21H,3,6-11H2,1-2,4-5H3/b17-12+/t15-,18+,19-/m1/s1
InChIKeyREFJEYFBFSQPJB-JXNWWVAQSA-N
MW304.47 g/mol
LogP4.85
Rot. Bonds2

About (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one

(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one (PubChem CID 162988254) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one.

Molecular Properties

Compound Name(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one
PubChem CID162988254
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one
SMILESC=C(C)[C@@H]1/C=C(/C(C)C)CCC(=C)[C@H](O)CC[C@@H](C)CC1=O
InChIInChI=1S/C20H32O2/c1-13(2)17-9-8-16(6)19(21)10-7-15(5)11-20(22)18(12-17)14(3)4/h12-13,15,18-19,21H,3,6-11H2,1-2,4-5H3/b17-12+/t15-,18+,19-/m1/s1
InChIKeyREFJEYFBFSQPJB-JXNWWVAQSA-N
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one?
The IUPAC name of (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one (CID 162988254) is (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one.
What is the SMILES notation for (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one?
The canonical SMILES for (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one is C=C(C)[C@@H]1/C=C(/C(C)C)CCC(=C)[C@H](O)CC[C@@H](C)CC1=O.
What is the InChIKey of (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one?
The InChIKey is REFJEYFBFSQPJB-JXNWWVAQSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)17-9-8-16(6)19(21)10-7-15(5)11-20(22)18(12-17)14(3)4/h12-13,15,18-19,21H,3,6-11H2,1-2,4-5H3/b17-12+/t15-,18+,19-/m1/s1.
What are the key properties of (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one?
(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one has a molecular weight of 304.47 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one is sourced from PubChem (CID 162988254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).