(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

C20H30O3 — CID 90101901

IUPAC(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
SMILESC=C1[C@H](O)C[C@@H]2C[C@H]1C2(C)C.CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H14O2.C10H16O/c1-6-3-4-8-7(2)5-12-10(11)9(6)8;1-6-8-4-7(5-9(6)11)10(8,2)3/h5-6,8-9H,3-4H2,1-2H3;7-9,11H,1,4-5H2,2-3H3/t6-,8+,9+;7-,8+,9+/m00/s1
InChIKeyVKHOTACDIIZOJH-PSGLYZSISA-N
MW318.46 g/mol
LogP4.08
Rot. Bonds

About (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol (PubChem CID 90101901) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol.

Molecular Properties

Compound Name(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
PubChem CID90101901
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
SMILESC=C1[C@H](O)C[C@@H]2C[C@H]1C2(C)C.CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H14O2.C10H16O/c1-6-3-4-8-7(2)5-12-10(11)9(6)8;1-6-8-4-7(5-9(6)11)10(8,2)3/h5-6,8-9H,3-4H2,1-2H3;7-9,11H,1,4-5H2,2-3H3/t6-,8+,9+;7-,8+,9+/m00/s1
InChIKeyVKHOTACDIIZOJH-PSGLYZSISA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol?
The IUPAC name of (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol (CID 90101901) is (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol.
What is the SMILES notation for (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol?
The canonical SMILES for (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol is C=C1[C@H](O)C[C@@H]2C[C@H]1C2(C)C.CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol?
The InChIKey is VKHOTACDIIZOJH-PSGLYZSISA-N. The full InChI is InChI=1S/C10H14O2.C10H16O/c1-6-3-4-8-7(2)5-12-10(11)9(6)8;1-6-8-4-7(5-9(6)11)10(8,2)3/h5-6,8-9H,3-4H2,1-2H3;7-9,11H,1,4-5H2,2-3H3/t6-,8+,9+;7-,8+,9+/m00/s1.
What are the key properties of (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol?
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol has a molecular weight of 318.46 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol is sourced from PubChem (CID 90101901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).