(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol

C22H30O4 — CID 162871017

IUPAC(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol
SMILESC=C(CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@@H]12
InChIInChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/t15-,18+,20-,22-/m0/s1
InChIKeyZOCFYPAYCMVCQS-OPMXSGTGSA-N
MW358.48 g/mol
LogP3.98
Rot. Bonds4

About (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol

(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol (PubChem CID 162871017) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol.

Molecular Properties

Compound Name(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol
PubChem CID162871017
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol
SMILESC=C(CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@@H]12
InChIInChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/t15-,18+,20-,22-/m0/s1
InChIKeyZOCFYPAYCMVCQS-OPMXSGTGSA-N
XLogP3.98
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
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 (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol?
The IUPAC name of (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol (CID 162871017) is (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol.
What is the SMILES notation for (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol?
The canonical SMILES for (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol is C=C(CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@@H]12.
What is the InChIKey of (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol?
The InChIKey is ZOCFYPAYCMVCQS-OPMXSGTGSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/t15-,18+,20-,22-/m0/s1.
What are the key properties of (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol?
(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol has a molecular weight of 358.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol is sourced from PubChem (CID 162871017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).