(1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol

C16H28O2 — CID 162868428

IUPAC(1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
SMILESCC1(C)[C@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@](C)(CO)CC[C@H]21
InChIInChI=1S/C16H28O2/c1-14(2)10-5-7-15(3,9-17)11-6-8-16(4,18)13(11)12(10)14/h10-13,17-18H,5-9H2,1-4H3/t10-,11-,12-,13-,15+,16+/m1/s1
InChIKeyQRNCFBFFFBWNIU-PKJRCAFQSA-N
MW252.40 g/mol
LogP2.83
Rot. Bonds1

About (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol

(1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol (PubChem CID 162868428) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol.

Molecular Properties

Compound Name(1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
PubChem CID162868428
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
SMILESCC1(C)[C@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@](C)(CO)CC[C@H]21
InChIInChI=1S/C16H28O2/c1-14(2)10-5-7-15(3,9-17)11-6-8-16(4,18)13(11)12(10)14/h10-13,17-18H,5-9H2,1-4H3/t10-,11-,12-,13-,15+,16+/m1/s1
InChIKeyQRNCFBFFFBWNIU-PKJRCAFQSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
The IUPAC name of (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol (CID 162868428) is (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol.
What is the SMILES notation for (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
The canonical SMILES for (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol is CC1(C)[C@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@](C)(CO)CC[C@H]21.
What is the InChIKey of (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
The InChIKey is QRNCFBFFFBWNIU-PKJRCAFQSA-N. The full InChI is InChI=1S/C16H28O2/c1-14(2)10-5-7-15(3,9-17)11-6-8-16(4,18)13(11)12(10)14/h10-13,17-18H,5-9H2,1-4H3/t10-,11-,12-,13-,15+,16+/m1/s1.
What are the key properties of (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
(1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol has a molecular weight of 252.40 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4R,4aR,7S,7aR,7bR)-4-(hydroxymethyl)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol is sourced from PubChem (CID 162868428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).