(1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

C17H22O4 — CID 50905844

IUPAC(1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H]1C[C@@]3(O)CO1
InChIInChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(18)13-7-17(19,8-20-13)15(11)21-16/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1
InChIKeyDJBBHFCWBSNKEG-AWKHGQQRSA-N
MW290.36 g/mol
LogP2.12
Rot. Bonds1

About (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

(1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (PubChem CID 50905844) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.

Molecular Properties

Compound Name(1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
PubChem CID50905844
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H]1C[C@@]3(O)CO1
InChIInChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(18)13-7-17(19,8-20-13)15(11)21-16/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1
InChIKeyDJBBHFCWBSNKEG-AWKHGQQRSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.12
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 (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The IUPAC name of (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (CID 50905844) is (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.
What is the SMILES notation for (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The canonical SMILES for (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H]1C[C@@]3(O)CO1.
What is the InChIKey of (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The InChIKey is DJBBHFCWBSNKEG-AWKHGQQRSA-N. The full InChI is InChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(18)13-7-17(19,8-20-13)15(11)21-16/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1.
What are the key properties of (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
(1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-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 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,8S,12S)-1-hydroxy-4-methyl-7-prop-1-en-2-yl-3,13-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is sourced from PubChem (CID 50905844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).