(1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol

C15H24O2 — CID 139590904

IUPAC(1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol
SMILESC=C1CC[C@H](C(C)C)[C@H]2C=C(CO)CC[C@@]12O
InChIInChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10,13-14,16-17H,3-7,9H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyBSBQRGUFKPLISF-RBSFLKMASA-N
MW236.35 g/mol
LogP2.67
Rot. Bonds2

About (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol

(1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol (PubChem CID 139590904) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol
PubChem CID139590904
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol
SMILESC=C1CC[C@H](C(C)C)[C@H]2C=C(CO)CC[C@@]12O
InChIInChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10,13-14,16-17H,3-7,9H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyBSBQRGUFKPLISF-RBSFLKMASA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
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 (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol?
The IUPAC name of (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol (CID 139590904) is (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol.
What is the SMILES notation for (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol?
The canonical SMILES for (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol is C=C1CC[C@H](C(C)C)[C@H]2C=C(CO)CC[C@@]12O.
What is the InChIKey of (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol?
The InChIKey is BSBQRGUFKPLISF-RBSFLKMASA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10,13-14,16-17H,3-7,9H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol?
(1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol has a molecular weight of 236.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol is sourced from PubChem (CID 139590904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).