(1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

C17H22O4 — CID 132522953

IUPAC(1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESCC(C)=C1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1
InChIInChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h12-13,19H,4-8H2,1-3H3/t12-,13-,16+,17+/m0/s1
InChIKeyXJTFQYOAMSEGKF-WRFANHODSA-N
MW290.36 g/mol
LogP2.27
Rot. Bonds

About (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

(1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (PubChem CID 132522953) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.

Molecular Properties

Compound Name(1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
PubChem CID132522953
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESCC(C)=C1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1
InChIInChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h12-13,19H,4-8H2,1-3H3/t12-,13-,16+,17+/m0/s1
InChIKeyXJTFQYOAMSEGKF-WRFANHODSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The IUPAC name of (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (CID 132522953) is (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.
What is the SMILES notation for (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The canonical SMILES for (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is CC(C)=C1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1.
What is the InChIKey of (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The InChIKey is XJTFQYOAMSEGKF-WRFANHODSA-N. The full InChI is InChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h12-13,19H,4-8H2,1-3H3/t12-,13-,16+,17+/m0/s1.
What are the key properties of (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
(1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one has a molecular weight of 290.36 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,12R)-12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is sourced from PubChem (CID 132522953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).