6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine

C32H32O2 — CID 168830978

IUPAC6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESC1=C(c2ccc3c(c2)OCCO3)C[C@H]2c3ccccc3CC3(CCC(c4ccccc4)CC3)C12
InChIInChI=1S/C32H32O2/c1-2-6-22(7-3-1)23-12-14-32(15-13-23)21-25-8-4-5-9-27(25)28-18-26(19-29(28)32)24-10-11-30-31(20-24)34-17-16-33-30/h1-11,19-20,23,28-29H,12-18,21H2/t23?,28-,29?,32?/m0/s1
InChIKeyVBPBMKSYXBSJLG-KZHJFCRXSA-N
MW448.61 g/mol
LogP7.55
Rot. Bonds2

About 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine

6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 168830978) has the molecular formula C32H32O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine
PubChem CID168830978
Molecular FormulaC32H32O2
Molecular Weight448.61 g/mol
Exact Mass448.24
IUPAC Name6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESC1=C(c2ccc3c(c2)OCCO3)C[C@H]2c3ccccc3CC3(CCC(c4ccccc4)CC3)C12
InChIInChI=1S/C32H32O2/c1-2-6-22(7-3-1)23-12-14-32(15-13-23)21-25-8-4-5-9-27(25)28-18-26(19-29(28)32)24-10-11-30-31(20-24)34-17-16-33-30/h1-11,19-20,23,28-29H,12-18,21H2/t23?,28-,29?,32?/m0/s1
InChIKeyVBPBMKSYXBSJLG-KZHJFCRXSA-N
XLogP7.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine (CID 168830978) is 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine is C1=C(c2ccc3c(c2)OCCO3)C[C@H]2c3ccccc3CC3(CCC(c4ccccc4)CC3)C12.
What is the InChIKey of 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VBPBMKSYXBSJLG-KZHJFCRXSA-N. The full InChI is InChI=1S/C32H32O2/c1-2-6-22(7-3-1)23-12-14-32(15-13-23)21-25-8-4-5-9-27(25)28-18-26(19-29(28)32)24-10-11-30-31(20-24)34-17-16-33-30/h1-11,19-20,23,28-29H,12-18,21H2/t23?,28-,29?,32?/m0/s1.
What are the key properties of 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine?
6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 448.61 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9bR)-4'-phenylspiro[1,3a,5,9b-tetrahydrocyclopenta[a]naphthalene-4,1'-cyclohexane]-2-yl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 168830978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).