(3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one

C20H22O2 — CID 125493859

IUPAC(3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one
SMILESCOc1cc2c3c4c(cc2cc1C(C)C)C(=O)C[C@H]4CCC3
InChIInChI=1S/C20H22O2/c1-11(2)15-7-13-8-17-18(21)9-12-5-4-6-14(20(12)17)16(13)10-19(15)22-3/h7-8,10-12H,4-6,9H2,1-3H3/t12-/m1/s1
InChIKeyRAENNOZWOGWQET-GFCCVEGCSA-N
MW294.39 g/mol
LogP4.98
Rot. Bonds2

About (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one

(3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one (PubChem CID 125493859) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one.

Molecular Properties

Compound Name(3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one
PubChem CID125493859
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one
SMILESCOc1cc2c3c4c(cc2cc1C(C)C)C(=O)C[C@H]4CCC3
InChIInChI=1S/C20H22O2/c1-11(2)15-7-13-8-17-18(21)9-12-5-4-6-14(20(12)17)16(13)10-19(15)22-3/h7-8,10-12H,4-6,9H2,1-3H3/t12-/m1/s1
InChIKeyRAENNOZWOGWQET-GFCCVEGCSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one?
The IUPAC name of (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one (CID 125493859) is (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one.
What is the SMILES notation for (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one?
The canonical SMILES for (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one is COc1cc2c3c4c(cc2cc1C(C)C)C(=O)C[C@H]4CCC3.
What is the InChIKey of (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one?
The InChIKey is RAENNOZWOGWQET-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22O2/c1-11(2)15-7-13-8-17-18(21)9-12-5-4-6-14(20(12)17)16(13)10-19(15)22-3/h7-8,10-12H,4-6,9H2,1-3H3/t12-/m1/s1.
What are the key properties of (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one?
(3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one has a molecular weight of 294.39 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one is sourced from PubChem (CID 125493859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).