(5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C19H27ClO — CID 155369953

IUPAC(5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)(C)[C@@H]1CCCCc2c1ccc(Cl)c2OCC1CC1
InChIInChI=1S/C19H27ClO/c1-19(2,3)16-7-5-4-6-15-14(16)10-11-17(20)18(15)21-12-13-8-9-13/h10-11,13,16H,4-9,12H2,1-3H3/t16-/m1/s1
InChIKeyBYYGDERTWDZXPP-MRXNPFEDSA-N
MW306.88 g/mol
LogP5.98
Rot. Bonds3

About (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

(5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 155369953) has the molecular formula C19H27ClO and a molecular weight of 306.88 g/mol. Its IUPAC name is (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name(5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID155369953
Molecular FormulaC19H27ClO
Molecular Weight306.88 g/mol
Exact Mass306.18
IUPAC Name(5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)(C)[C@@H]1CCCCc2c1ccc(Cl)c2OCC1CC1
InChIInChI=1S/C19H27ClO/c1-19(2,3)16-7-5-4-6-15-14(16)10-11-17(20)18(15)21-12-13-8-9-13/h10-11,13,16H,4-9,12H2,1-3H3/t16-/m1/s1
InChIKeyBYYGDERTWDZXPP-MRXNPFEDSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.88
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 155369953) is (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC(C)(C)[C@@H]1CCCCc2c1ccc(Cl)c2OCC1CC1.
What is the InChIKey of (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is BYYGDERTWDZXPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27ClO/c1-19(2,3)16-7-5-4-6-15-14(16)10-11-17(20)18(15)21-12-13-8-9-13/h10-11,13,16H,4-9,12H2,1-3H3/t16-/m1/s1.
What are the key properties of (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
(5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 306.88 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-2-chloro-1-(cyclopropylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 155369953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).