(1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol

C15H26O3 — CID 10967052

IUPAC(1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
SMILESCC1(C)[C@@H]2[C@@H]3[C@H](CC[C@@]3(C)O)[C@](O)(CO)CC[C@@H]21
InChIInChI=1S/C15H26O3/c1-13(2)9-5-7-15(18,8-16)10-4-6-14(3,17)12(10)11(9)13/h9-12,16-18H,4-8H2,1-3H3/t9-,10-,11-,12-,14+,15+/m0/s1
InChIKeyDPJNFIIBULGARZ-OOAGNDBOSA-N
MW254.37 g/mol
LogP1.55
Rot. Bonds1

About (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol

(1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol (PubChem CID 10967052) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol.

Molecular Properties

Compound Name(1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
PubChem CID10967052
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
SMILESCC1(C)[C@@H]2[C@@H]3[C@H](CC[C@@]3(C)O)[C@](O)(CO)CC[C@@H]21
InChIInChI=1S/C15H26O3/c1-13(2)9-5-7-15(18,8-16)10-4-6-14(3,17)12(10)11(9)13/h9-12,16-18H,4-8H2,1-3H3/t9-,10-,11-,12-,14+,15+/m0/s1
InChIKeyDPJNFIIBULGARZ-OOAGNDBOSA-N
XLogP1.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
The IUPAC name of (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol (CID 10967052) is (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol.
What is the SMILES notation for (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
The canonical SMILES for (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol is CC1(C)[C@@H]2[C@@H]3[C@H](CC[C@@]3(C)O)[C@](O)(CO)CC[C@@H]21.
What is the InChIKey of (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
The InChIKey is DPJNFIIBULGARZ-OOAGNDBOSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2)9-5-7-15(18,8-16)10-4-6-14(3,17)12(10)11(9)13/h9-12,16-18H,4-8H2,1-3H3/t9-,10-,11-,12-,14+,15+/m0/s1.
What are the key properties of (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
(1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol has a molecular weight of 254.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol is sourced from PubChem (CID 10967052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).