(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C19H26O3 — CID 102320335

IUPAC(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21
InChIInChI=1S/C19H26O3/c1-4-5-12-9-16(21)18-14-8-13(11-20)6-7-15(14)19(2,3)22-17(18)10-12/h8-10,14-15,20-21H,4-7,11H2,1-3H3/t14-,15-/m1/s1/i1D3,4D2
InChIKeyUWBCYGUAEGZJRC-AHTJCOIUSA-N
MW307.44 g/mol
LogP3.93
Rot. Bonds4

About (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 102320335) has the molecular formula C19H26O3 and a molecular weight of 307.44 g/mol. Its IUPAC name is (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID102320335
Molecular FormulaC19H26O3
Molecular Weight307.44 g/mol
Exact Mass307.22
IUPAC Name(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21
InChIInChI=1S/C19H26O3/c1-4-5-12-9-16(21)18-14-8-13(11-20)6-7-15(14)19(2,3)22-17(18)10-12/h8-10,14-15,20-21H,4-7,11H2,1-3H3/t14-,15-/m1/s1/i1D3,4D2
InChIKeyUWBCYGUAEGZJRC-AHTJCOIUSA-N
XLogP3.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
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 (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 102320335) is (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is [2H]C([2H])([2H])C([2H])([2H])Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21.
What is the InChIKey of (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is UWBCYGUAEGZJRC-AHTJCOIUSA-N. The full InChI is InChI=1S/C19H26O3/c1-4-5-12-9-16(21)18-14-8-13(11-20)6-7-15(14)19(2,3)22-17(18)10-12/h8-10,14-15,20-21H,4-7,11H2,1-3H3/t14-,15-/m1/s1/i1D3,4D2.
What are the key properties of (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 307.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 102320335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).