(3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

C20H26O5 — CID 90670419

IUPAC(3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
SMILESCC(C)C1=C(O)C(=O)C2=CC3=C(CO)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H26O5/c1-10(2)15-18(25)17(24)13-7-12-11(9-21)16(23)14(22)8-19(12,3)5-6-20(13,15)4/h7,10,14,21-22,25H,5-6,8-9H2,1-4H3/t14-,19-,20+/m1/s1
InChIKeyKHEZYAOQSJJFOU-XMCHAPAWSA-N
MW346.42 g/mol
LogP2.39
Rot. Bonds2

About (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

(3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione (PubChem CID 90670419) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione.

Molecular Properties

Compound Name(3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
PubChem CID90670419
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
SMILESCC(C)C1=C(O)C(=O)C2=CC3=C(CO)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H26O5/c1-10(2)15-18(25)17(24)13-7-12-11(9-21)16(23)14(22)8-19(12,3)5-6-20(13,15)4/h7,10,14,21-22,25H,5-6,8-9H2,1-4H3/t14-,19-,20+/m1/s1
InChIKeyKHEZYAOQSJJFOU-XMCHAPAWSA-N
XLogP2.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
The IUPAC name of (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione (CID 90670419) is (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione.
What is the SMILES notation for (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
The canonical SMILES for (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione is CC(C)C1=C(O)C(=O)C2=CC3=C(CO)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
The InChIKey is KHEZYAOQSJJFOU-XMCHAPAWSA-N. The full InChI is InChI=1S/C20H26O5/c1-10(2)15-18(25)17(24)13-7-12-11(9-21)16(23)14(22)8-19(12,3)5-6-20(13,15)4/h7,10,14,21-22,25H,5-6,8-9H2,1-4H3/t14-,19-,20+/m1/s1.
What are the key properties of (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
(3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione has a molecular weight of 346.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione is sourced from PubChem (CID 90670419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).